Compound Detail

CHEMBL1090090

VX-702

🧪 Phase II

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🧪 Phase II

NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1090090
Name	VX-702
Phase	Phase II
Structure Type	MOL
InChI Key	FYSRKRZDBHOFAY-UHFFFAOYSA-N

Known Names

Vx-702

298

Targets

589

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

404.3

MW (Da)

3.62

ALogP

HBA

HBD

102.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C19H12F4N4O2
MW	404.32
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.05

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
MAP kinase p38 alpha inhibitor	INHIBITOR	Mitogen-activated protein kinase 14	✓	✓

Indications

Arthritis, Rheumatoid

Activity Summary

IC50 574 meas. best 7.81

Kd 12 meas. best 9.52

Ki 3 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	Kd	9.52	9.52	0.3	1
ALK tyrosine kinase receptor CHEMBL4247	Kd	8.7	8.7	2.0	1
Myosin light chain kinase, smooth muscle CHEMBL2428	Kd	8.52	8.52	3.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	8.43	8.29	3.7	2
Mitogen-activated protein kinase 11 CHEMBL3961	Kd	8.3	8.035	5.0	2
HOP-62 CHEMBL614643	IC50	7.81	7.81	15.4	1
NCI-H720 CHEMBL2366105	IC50	7.77	7.77	16.8	1
JVM-2 CHEMBL2366359	IC50	7.08	7.08	83.0	1
Activin receptor type-2B CHEMBL5466	Kd	7.04	7.04	92.0	1
NCI-H69 CHEMBL614805	IC50	7.0	7.0	99.4	1
BV-173 CHEMBL2366145	IC50	6.94	6.94	113.9	1
KU812 cell line CHEMBL613997	IC50	6.9	6.9	124.9	1
DU-145 CHEMBL613508	IC50	6.84	6.84	145.5	1
KARPAS-45 CHEMBL2366305	IC50	6.83	6.83	148.3	1
AGS CHEMBL613860	IC50	6.82	6.82	152.5	1
MOLT-13 CHEMBL2366103	IC50	6.8	6.8	159.8	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	6.8	6.8	160.0	1
NCI-H209 CHEMBL2366365	IC50	6.75	6.75	175.8	1
CTV-1 CHEMBL2366360	IC50	6.74	6.74	183.9	1
LU-139 CHEMBL2366248	IC50	6.71	6.71	194.3	1
K5 CHEMBL2366152	IC50	6.64	6.64	229.2	1
ML-2 CHEMBL614356	IC50	6.64	6.64	226.6	1
SBC-1 CHEMBL2366327	IC50	6.63	6.63	236.2	1
COR-L88 CHEMBL2366329	IC50	6.47	6.47	334.8	1
KY821 CHEMBL2366190	IC50	6.4	6.4	396.0	1
HCC2218 CHEMBL2366221	IC50	6.3	6.3	497.3	1
ECC10 CHEMBL2366117	IC50	6.18	6.18	653.9	1
EW-3 CHEMBL2366307	IC50	6.18	6.18	666.1	1
EW-18 CHEMBL2366097	IC50	6.13	6.13	746.8	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	6.11	6.11	780.0	1
UACC-257 CHEMBL612796	IC50	5.92	5.92	1203.3	1
G-361 CHEMBL614036	IC50	5.83	5.83	1495.2	1
HMV-2 cell line CHEMBL614826	IC50	5.75	5.75	1771.8	1
DEL CHEMBL2366186	IC50	5.66	5.66	2207.0	1
IGROV-1 CHEMBL613984	IC50	5.61	5.61	2431.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	5.58	5.58	2600.0	1
SK-OV-3 CHEMBL614925	IC50	5.58	5.58	2617.0	1
LAMA-84 CHEMBL2366090	IC50	5.57	5.57	2712.8	1
NCI-H510A CHEMBL2366332	IC50	5.53	5.53	2925.3	1
CP66-MEL CHEMBL2366363	IC50	5.53	5.53	2935.6	1
HAL-01 CHEMBL2366142	IC50	5.48	5.48	3279.2	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	Kd	5.48	5.48	3300.0	1
RS4-11 CHEMBL2366159	IC50	5.43	5.43	3705.7	1
RPMI-8226 CHEMBL614882	IC50	5.42	5.42	3823.8	1
NCI-H82 CHEMBL2366077	IC50	5.41	5.41	3893.1	1
NY CHEMBL1075552	IC50	5.37	5.37	4276.4	1
MDA-MB-361 CHEMBL614129	IC50	5.35	5.35	4431.6	1
DU-4475 CHEMBL2366246	IC50	5.3	5.3	5055.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	5.13	mL.min-1.g-1	Homo sapiens
CL	3.0	uL.min-1.(10^6cells)-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	Kd	=	0.3	nM	9.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
ALK tyrosine kinase receptor	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Myosin light chain kinase, smooth muscle	Kd	=	3.0	nM	8.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 14	Kd	=	3.7	nM	8.43	Binding affinity to p38alpha	19950901
Mitogen-activated protein kinase 11	Kd	=	5.0	nM	8.3	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 14	Kd	=	7.0	nM	8.15	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
HOP-62	IC50	=	15.43	nM	7.81	SANGER: Inhibition of human HOP-62 cell growth in a cell viability assay.	-
NCI-H720	IC50	=	16.82	nM	7.77	SANGER: Inhibition of human NCI-H720 cell growth in a cell viability assay.	-
Mitogen-activated protein kinase 11	Kd	=	17.0	nM	7.77	Binding affinity to p38beta	19950901
JVM-2	IC50	=	83.0	nM	7.08	SANGER: Inhibition of human JVM-2 cell growth in a cell viability assay.	-
Activin receptor type-2B	Kd	=	92.0	nM	7.04	Binding affinity to ACVR2beta	19950901
NCI-H69	IC50	=	99.41	nM	7.0	SANGER: Inhibition of human NCI-H69 cell growth in a cell viability assay.	-
BV-173	IC50	=	113.86	nM	6.94	SANGER: Inhibition of human BV-173 cell growth in a cell viability assay.	-
KU812 cell line	IC50	=	124.88	nM	6.9	SANGER: Inhibition of human KU812 cell growth in a cell viability assay.	-
DU-145	IC50	=	145.54	nM	6.84	SANGER: Inhibition of human DU-145 cell growth in a cell viability assay.	-
KARPAS-45	IC50	=	148.26	nM	6.83	SANGER: Inhibition of human KARPAS-45 cell growth in a cell viability assay.	-
AGS	IC50	=	152.51	nM	6.82	SANGER: Inhibition of human AGS cell growth in a cell viability assay.	-
Serine/threonine-protein kinase NLK	Kd	=	160.0	nM	6.8	Binding affinity to NLK	19950901
MOLT-13	IC50	=	159.81	nM	6.8	SANGER: Inhibition of human MOLT-13 cell growth in a cell viability assay.	-
NCI-H209	IC50	=	175.8	nM	6.75	SANGER: Inhibition of human NCI-H209 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	8
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL3301361	ADMET	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	EPLC-272H	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	DU-145	1
-	10.6019/CHEMBL1201861	DSH1	1
-	10.6019/CHEMBL1201861	DOK	1
19950901	10.1021/jm9012906	Mitogen-activated protein kinase 9	1
19950901	10.1021/jm9012906	Mitogen-activated protein kinase 10	1
19950901	10.1021/jm9012906	Serine/threonine-protein kinase NLK	1
19950901	10.1021/jm9012906	Activin receptor type-2B	1

Data from ChEMBL 36 via Core Engine